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LiNi2OF3

Alexandria ALEX

Alex-ID: agm005256864 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiNi2OF3
Alex-ID
agm005256864
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
312.10
ų
Cell a
5.9635
Å
Cell b
6.0768
Å
Cell c
8.6123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi2OF3
Li
4.00 · 14.3%
Ni
8.00 · 28.6%
O
4.00 · 14.3%
F
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-1.9981
eV/atom
Corrected total energy
-146.7525
eV
Raw total energy
-126.6313
eV

Electronic Structure

Indirect band gap
2.8302
eV
Direct band gap
2.8302
eV
DOS at Fermi level
0.0000
Total magnetisation
15.9996
μB

Additional Information

Prototype ID

ABC2D3_10_spg3

Decomposition

Li2NiF4 NiO NiF2

Computed at

2023-05-11 16:10:51.021010

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256864).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005256864
data_agm005256864
_cell_length_a     5.96349
_cell_length_b     6.07680
_cell_length_c     8.61234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.10211
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.75000 0.02739 0.89453 1.00000
  Li2 Li 0.75000 0.52739 0.60547 1.00000
  Li3 Li 0.25000 0.47261 0.39453 1.00000
  Li4 Li 0.25000 0.97261 0.10547 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.25000 0.24536 0.73857 1.00000
  Ni4 Ni 0.25000 0.74536 0.76143 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.00000 0.50000 1.00000
  Ni7 Ni 0.75000 0.75464 0.26143 1.00000
  Ni8 Ni 0.75000 0.25464 0.23857 1.00000
  O1 O 0.75000 0.29195 0.01515 1.00000
  O2 O 0.75000 0.79195 0.48485 1.00000
  O3 O 0.25000 0.20805 0.51515 1.00000
  O4 O 0.25000 0.70805 0.98485 1.00000
  F1 F 0.75000 0.75076 0.02021 1.00000
  F2 F 0.01076 0.99422 0.75103 1.00000
  F3 F 0.48924 0.99422 0.75103 1.00000
  F4 F 0.48924 0.49422 0.74897 1.00000
  F5 F 0.01076 0.49422 0.74897 1.00000
  F6 F 0.75000 0.25076 0.47979 1.00000
  F7 F 0.25000 0.74924 0.52021 1.00000
  F8 F 0.51076 0.50578 0.25103 1.00000
  F9 F 0.98924 0.50578 0.25103 1.00000
  F10 F 0.51076 0.00578 0.24897 1.00000
  F11 F 0.98924 0.00578 0.24897 1.00000
  F12 F 0.25000 0.24924 0.97979 1.00000
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